Jiayun Pang - Contribution from the School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff, CF10 3AT, UK, and Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431
Jingzhi Pu - University of Minnesota
Jiali Gao - University of Minnesota
Donald G. Truhlar - University of Minnesota
Rudolf K. Allemann - Cardiff University